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Updated: Apr 4, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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PdOに対するメタンの酸化 (101) ファースト・プリンシピ・キネティック・モデリングによって明らかになった

Maxime Van den Bossche1, Henrik Grönbeck1

  • 1Department of Applied Physics and Competence Centre for Catalysis, Chalmers University of Technology , 412 58 Göteborg, Sweden.

Journal of the American Chemical Society
|September 3, 2015
PubMed
まとめ

この研究では,PdOに対するメタンの酸化を理解するためにマイクロキネティックモデルを使用しています. より良いオキシドパラジウム触媒を設計するための計算方法を検証しています.

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